REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2a8k_1_C DATA FIRST_RESID 12 DATA SEQUENCE LKIDQKIRGQ MPERGWTEDD IKNTVSNGAT GTSFDKRSPK KTPPDYLGRN DATA SEQUENCE DPATVYGSPG KYVVVNDRTG EVTQISDKTD PGWVDDSRIQ WGNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.836 176.870 -0.057 0.000 1.165 12 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 12 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 13 K N 5.944 126.311 120.400 -0.054 0.000 2.324 13 K HA 0.757 5.072 4.320 -0.008 0.000 0.253 13 K C -1.243 175.324 176.600 -0.054 0.000 0.932 13 K CA -0.606 55.652 56.287 -0.048 0.000 0.799 13 K CB 2.422 34.899 32.500 -0.038 0.000 1.154 13 K HN 0.495 nan 8.250 nan 0.000 0.425 14 I N 3.395 123.933 120.570 -0.052 0.000 2.448 14 I HA 0.096 4.262 4.170 -0.008 0.000 0.281 14 I C -0.275 175.816 176.117 -0.042 0.000 1.027 14 I CA -0.939 60.327 61.300 -0.056 0.000 1.111 14 I CB 1.337 39.299 38.000 -0.063 0.000 1.236 14 I HN 0.697 nan 8.210 nan 0.000 0.452 15 D N 5.007 125.384 120.400 -0.038 0.000 2.414 15 D HA 0.044 4.680 4.640 -0.008 0.000 0.251 15 D C 0.873 177.157 176.300 -0.026 0.000 1.252 15 D CA -0.357 53.626 54.000 -0.030 0.000 0.999 15 D CB 0.787 41.572 40.800 -0.025 0.000 1.093 15 D HN 0.311 nan 8.370 nan 0.000 0.515 16 Q N -0.367 119.421 119.800 -0.020 0.000 2.135 16 Q HA -0.197 4.139 4.340 -0.008 0.000 0.204 16 Q C 1.842 177.837 176.000 -0.009 0.000 0.981 16 Q CA 1.399 57.193 55.803 -0.014 0.000 0.856 16 Q CB -0.413 28.317 28.738 -0.013 0.000 0.902 16 Q HN 0.669 nan 8.270 nan 0.000 0.425 17 K N 0.435 120.832 120.400 -0.006 0.000 2.009 17 K HA -0.145 4.170 4.320 -0.008 0.000 0.210 17 K C 2.052 178.649 176.600 -0.005 0.000 1.049 17 K CA 1.065 57.354 56.287 0.003 0.000 0.929 17 K CB -0.015 32.492 32.500 0.012 0.000 0.714 17 K HN 0.059 nan 8.250 nan 0.000 0.440 18 I N 1.664 122.222 120.570 -0.021 0.000 2.226 18 I HA -0.243 3.922 4.170 -0.008 0.000 0.245 18 I C 2.402 178.496 176.117 -0.039 0.000 1.100 18 I CA 1.263 62.537 61.300 -0.044 0.000 1.374 18 I CB -1.122 36.834 38.000 -0.073 0.000 1.057 18 I HN 0.254 nan 8.210 nan 0.000 0.413 19 R N 0.763 121.247 120.500 -0.028 0.000 2.091 19 R HA -0.132 4.203 4.340 -0.008 0.000 0.238 19 R C 2.310 178.609 176.300 -0.002 0.000 1.136 19 R CA 1.515 57.605 56.100 -0.016 0.000 0.959 19 R CB -1.316 28.976 30.300 -0.014 0.000 0.856 19 R HN 0.448 nan 8.270 nan 0.000 0.437 20 G N 0.557 109.358 108.800 0.001 0.000 2.443 20 G HA2 -0.241 3.715 3.960 -0.008 0.000 0.219 20 G HA3 -0.241 3.715 3.960 -0.008 0.000 0.219 20 G C 1.320 176.230 174.900 0.016 0.000 1.131 20 G CA 0.158 45.264 45.100 0.010 0.000 0.775 20 G HN 0.389 nan 8.290 nan 0.000 0.547 21 Q N -0.581 119.226 119.800 0.012 0.000 2.269 21 Q HA 0.160 4.495 4.340 -0.008 0.000 0.201 21 Q C 2.600 178.623 176.000 0.039 0.000 0.946 21 Q CA 0.270 56.085 55.803 0.020 0.000 0.877 21 Q CB -0.145 28.596 28.738 0.005 0.000 0.963 21 Q HN 0.469 nan 8.270 nan 0.000 0.472 22 M N 1.242 120.866 119.600 0.040 0.000 2.110 22 M HA -0.188 4.287 4.480 -0.008 0.000 0.257 22 M C -0.702 175.659 176.300 0.101 0.000 1.071 22 M CA 2.054 57.413 55.300 0.099 0.000 1.096 22 M CB -1.601 31.046 32.600 0.078 0.000 1.300 22 M HN 0.098 nan 8.290 nan 0.000 0.411 23 P HA -0.135 nan 4.420 nan 0.000 0.220 23 P C 0.589 177.903 177.300 0.024 0.000 1.148 23 P CA 1.494 64.615 63.100 0.034 0.000 0.803 23 P CB -0.243 31.470 31.700 0.022 0.000 0.782 24 E N 0.106 120.325 120.200 0.032 0.000 2.152 24 E HA -0.049 4.297 4.350 -0.008 0.000 0.192 24 E C 1.780 178.390 176.600 0.017 0.000 0.983 24 E CA 0.637 57.052 56.400 0.025 0.000 0.818 24 E CB -0.168 29.552 29.700 0.034 0.000 0.758 24 E HN 0.327 nan 8.360 nan 0.000 0.467 25 R N -0.315 120.208 120.500 0.038 0.000 2.468 25 R HA 0.172 4.507 4.340 -0.008 0.000 0.280 25 R C 0.599 176.870 176.300 -0.049 0.000 0.963 25 R CA 0.426 56.539 56.100 0.021 0.000 1.083 25 R CB 1.045 31.390 30.300 0.075 0.000 1.200 25 R HN 0.194 nan 8.270 nan 0.000 0.541 26 G N 0.840 109.599 108.800 -0.068 0.000 2.147 26 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.244 26 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.244 26 G C -0.565 174.157 174.900 -0.298 0.000 1.005 26 G CA -0.052 44.925 45.100 -0.205 0.000 0.713 26 G HN 0.279 nan 8.290 nan 0.000 0.515 27 W N 0.021 121.270 121.300 -0.084 0.000 2.639 27 W HA 0.702 5.355 4.660 -0.011 0.000 0.347 27 W C 0.722 177.209 176.519 -0.053 0.000 1.067 27 W CA -0.038 57.263 57.345 -0.073 0.000 1.218 27 W CB 1.670 31.079 29.460 -0.085 0.000 1.393 27 W HN 0.458 nan 8.180 nan 0.000 0.557 28 T N -2.824 111.869 114.554 0.232 0.000 2.926 28 T HA 0.292 4.638 4.350 -0.008 0.000 0.289 28 T C 0.603 175.377 174.700 0.123 0.000 1.054 28 T CA -0.710 61.463 62.100 0.122 0.000 1.015 28 T CB 2.027 70.933 68.868 0.063 0.000 1.167 28 T HN 0.630 nan 8.240 nan 0.000 0.526 29 E N 0.123 120.360 120.200 0.063 0.000 2.110 29 E HA -0.200 4.145 4.350 -0.008 0.000 0.193 29 E C 1.095 177.719 176.600 0.039 0.000 0.988 29 E CA 1.523 57.943 56.400 0.034 0.000 0.804 29 E CB -0.046 29.660 29.700 0.011 0.000 0.745 29 E HN 0.650 nan 8.360 nan 0.000 0.458 30 D N 0.488 120.914 120.400 0.044 0.000 2.183 30 D HA -0.146 4.489 4.640 -0.008 0.000 0.203 30 D C 1.598 177.941 176.300 0.072 0.000 0.969 30 D CA 0.698 54.721 54.000 0.040 0.000 0.842 30 D CB -0.215 40.601 40.800 0.027 0.000 0.957 30 D HN 0.249 nan 8.370 nan 0.000 0.484 31 D N 1.022 121.493 120.400 0.119 0.000 2.117 31 D HA -0.098 4.538 4.640 -0.008 0.000 0.197 31 D C 2.309 178.795 176.300 0.310 0.000 0.987 31 D CA 0.465 54.579 54.000 0.189 0.000 0.829 31 D CB 0.035 40.960 40.800 0.207 0.000 0.961 31 D HN 0.205 nan 8.370 nan 0.000 0.460 32 I N 0.502 121.233 120.570 0.269 0.000 2.202 32 I HA -0.239 3.926 4.170 -0.008 0.000 0.242 32 I C 2.503 178.626 176.117 0.010 0.000 1.091 32 I CA 0.955 62.306 61.300 0.084 0.000 1.368 32 I CB -0.134 37.806 38.000 -0.100 0.000 1.058 32 I HN -0.062 nan 8.210 nan 0.000 0.410 33 K N 0.491 120.892 120.400 0.002 0.000 2.097 33 K HA -0.202 4.114 4.320 -0.008 0.000 0.206 33 K C 2.005 178.599 176.600 -0.011 0.000 1.049 33 K CA 1.366 57.633 56.287 -0.034 0.000 0.933 33 K CB -0.324 32.162 32.500 -0.023 0.000 0.717 33 K HN 0.313 nan 8.250 nan 0.000 0.442 34 N N 0.624 119.348 118.700 0.039 0.000 2.142 34 N HA -0.117 4.618 4.740 -0.008 0.000 0.186 34 N C 1.437 176.993 175.510 0.077 0.000 1.023 34 N CA 1.476 54.557 53.050 0.051 0.000 0.852 34 N CB 0.005 38.529 38.487 0.060 0.000 0.998 34 N HN 0.052 nan 8.380 nan 0.000 0.424 35 T N 0.650 115.283 114.554 0.131 0.000 2.746 35 T HA -0.043 4.303 4.350 -0.008 0.000 0.267 35 T C 2.018 176.797 174.700 0.131 0.000 1.039 35 T CA 1.058 63.272 62.100 0.190 0.000 1.142 35 T CB -0.154 68.917 68.868 0.340 0.000 0.866 35 T HN 0.030 nan 8.240 nan 0.000 0.444 36 V N 1.429 121.312 119.914 -0.051 0.000 2.427 36 V HA -0.127 3.989 4.120 -0.008 0.000 0.248 36 V C 2.624 178.634 176.094 -0.140 0.000 1.051 36 V CA 1.601 63.679 62.300 -0.369 0.000 1.048 36 V CB -0.686 30.785 31.823 -0.586 0.000 0.666 36 V HN 0.421 nan 8.190 nan 0.000 0.456 37 S N 0.575 116.247 115.700 -0.048 0.000 2.419 37 S HA -0.141 4.325 4.470 -0.008 0.000 0.233 37 S C 1.762 176.400 174.600 0.062 0.000 1.016 37 S CA 0.957 59.159 58.200 0.004 0.000 0.974 37 S CB -0.419 62.783 63.200 0.004 0.000 0.786 37 S HN 0.620 nan 8.310 nan 0.000 0.492 38 N N 1.219 119.978 118.700 0.097 0.000 2.520 38 N HA 0.076 4.811 4.740 -0.008 0.000 0.185 38 N C 0.899 176.498 175.510 0.149 0.000 1.068 38 N CA 0.865 53.984 53.050 0.114 0.000 0.911 38 N CB -0.046 38.514 38.487 0.122 0.000 0.961 38 N HN 0.499 nan 8.380 nan 0.000 0.446 39 G N -0.410 108.524 108.800 0.223 0.000 2.617 39 G HA2 0.115 4.071 3.960 -0.008 0.000 0.686 39 G HA3 0.115 4.071 3.960 -0.008 0.000 0.686 39 G C -0.691 174.391 174.900 0.304 0.000 1.214 39 G CA -0.485 44.767 45.100 0.252 0.000 0.796 39 G HN 0.335 nan 8.290 nan 0.000 0.654 40 A N 0.676 123.587 122.820 0.152 0.000 2.488 40 A HA 0.661 4.976 4.320 -0.008 0.000 0.249 40 A C 1.520 179.033 177.584 -0.119 0.000 1.083 40 A CA 1.373 53.220 52.037 -0.317 0.000 0.768 40 A CB 0.099 18.884 19.000 -0.359 0.000 1.017 40 A HN 2.288 nan 8.150 nan 0.000 0.496 41 T N -0.322 114.169 114.554 -0.104 0.000 3.040 41 T HA 0.552 4.897 4.350 -0.008 0.000 0.266 41 T C 0.614 175.386 174.700 0.120 0.000 1.005 41 T CA 0.434 62.591 62.100 0.096 0.000 0.906 41 T CB 0.009 69.031 68.868 0.258 0.000 1.082 41 T HN 1.816 nan 8.240 nan 0.000 0.531 42 G N 0.820 109.560 108.800 -0.100 0.000 2.342 42 G HA2 0.509 4.465 3.960 -0.008 0.000 0.297 42 G HA3 0.509 4.465 3.960 -0.008 0.000 0.297 42 G C -1.236 173.496 174.900 -0.281 0.000 1.313 42 G CA -0.156 44.822 45.100 -0.202 0.000 0.830 42 G HN 0.658 nan 8.290 nan 0.000 0.506 43 T N -2.773 111.603 114.554 -0.297 0.000 2.901 43 T HA 0.875 5.220 4.350 -0.008 0.000 0.293 43 T C -0.192 174.357 174.700 -0.251 0.000 1.084 43 T CA 0.100 62.062 62.100 -0.231 0.000 1.008 43 T CB 1.936 70.720 68.868 -0.140 0.000 1.170 43 T HN 1.787 nan 8.240 nan 0.000 0.509 44 S N -0.101 115.502 115.700 -0.162 0.000 2.755 44 S HA 0.782 5.248 4.470 -0.008 0.000 0.286 44 S C -2.297 172.318 174.600 0.024 0.000 1.207 44 S CA -0.792 57.348 58.200 -0.101 0.000 0.892 44 S CB 1.027 64.133 63.200 -0.157 0.000 1.240 44 S HN 0.804 nan 8.310 nan 0.000 0.525 45 F N 1.413 121.313 119.950 -0.084 0.000 2.599 45 F HA 0.612 5.136 4.527 -0.006 0.000 0.311 45 F C -1.556 174.227 175.800 -0.028 0.000 1.076 45 F CA -0.557 57.412 58.000 -0.051 0.000 0.937 45 F CB 2.021 40.993 39.000 -0.047 0.000 1.282 45 F HN 0.586 nan 8.300 nan 0.000 0.460 46 D N 3.552 123.857 120.400 -0.159 0.000 2.453 46 D HA 0.286 4.922 4.640 -0.008 0.000 0.238 46 D C -1.537 174.872 176.300 0.182 0.000 1.088 46 D CA -0.418 53.589 54.000 0.012 0.000 0.854 46 D CB 0.629 41.365 40.800 -0.108 0.000 1.076 46 D HN 0.553 nan 8.370 nan 0.000 0.533 47 K N 2.295 122.871 120.400 0.293 0.000 2.579 47 K HA 0.664 4.980 4.320 -0.008 0.000 0.250 47 K C -0.704 175.974 176.600 0.131 0.000 0.952 47 K CA -0.939 55.504 56.287 0.259 0.000 0.857 47 K CB 1.850 34.501 32.500 0.253 0.000 1.123 47 K HN 0.114 nan 8.250 nan 0.000 0.433 48 R N 1.544 122.104 120.500 0.100 0.000 2.532 48 R HA 0.210 4.546 4.340 -0.008 0.000 0.297 48 R C -0.726 175.608 176.300 0.056 0.000 0.984 48 R CA -0.836 55.306 56.100 0.070 0.000 0.884 48 R CB 2.263 32.604 30.300 0.068 0.000 1.182 48 R HN 0.942 nan 8.270 nan 0.000 0.442 49 S N 2.329 118.051 115.700 0.037 0.000 2.552 49 S HA 0.084 4.549 4.470 -0.008 0.000 0.289 49 S C -2.069 172.542 174.600 0.018 0.000 1.304 49 S CA -0.909 57.303 58.200 0.021 0.000 1.063 49 S CB 0.438 63.639 63.200 0.002 0.000 0.848 49 S HN 0.366 nan 8.310 nan 0.000 0.499 50 P HA 0.057 nan 4.420 nan 0.000 0.219 50 P C 0.196 177.473 177.300 -0.038 0.000 1.501 50 P CA 0.384 63.499 63.100 0.024 0.000 1.124 50 P CB -0.795 30.920 31.700 0.025 0.000 1.848 51 K N -1.133 119.226 120.400 -0.068 0.000 2.200 51 K HA 0.100 4.415 4.320 -0.008 0.000 0.138 51 K C 0.206 176.708 176.600 -0.163 0.000 1.827 51 K CA -0.405 55.706 56.287 -0.294 0.000 1.007 51 K CB -0.206 32.135 32.500 -0.265 0.000 1.824 51 K HN -0.063 nan 8.250 nan 0.000 0.423 52 K N 1.763 122.174 120.400 0.018 0.000 2.592 52 K HA 0.119 4.434 4.320 -0.008 0.000 0.203 52 K C -0.528 176.152 176.600 0.134 0.000 1.070 52 K CA 0.213 56.542 56.287 0.070 0.000 1.062 52 K CB 1.739 34.264 32.500 0.042 0.000 0.814 52 K HN 0.320 nan 8.250 nan 0.000 0.502 53 T N -0.347 114.345 114.554 0.230 0.000 3.410 53 T HA 0.280 4.625 4.350 -0.008 0.000 0.328 53 T C -2.761 172.035 174.700 0.159 0.000 1.567 53 T CA -1.814 60.390 62.100 0.174 0.000 1.626 53 T CB 0.842 69.783 68.868 0.123 0.000 0.939 53 T HN -0.130 nan 8.240 nan 0.000 0.656 54 P HA 0.508 nan 4.420 nan 0.000 0.284 54 P C -2.240 175.005 177.300 -0.093 0.000 1.258 54 P CA -1.251 61.779 63.100 -0.117 0.000 0.824 54 P CB 1.012 32.708 31.700 -0.007 0.000 1.038 55 P HA 0.187 nan 4.420 nan 0.000 0.282 55 P C -0.656 176.460 177.300 -0.306 0.000 1.287 55 P CA -0.128 62.807 63.100 -0.276 0.000 0.792 55 P CB 0.033 31.630 31.700 -0.172 0.000 1.163 56 D N -1.198 118.973 120.400 -0.381 0.000 3.278 56 D HA -0.199 4.436 4.640 -0.008 0.000 0.233 56 D C -1.120 175.072 176.300 -0.179 0.000 1.149 56 D CA 0.400 54.255 54.000 -0.241 0.000 0.957 56 D CB -1.777 38.954 40.800 -0.116 0.000 0.913 56 D HN 0.180 nan 8.370 nan 0.000 0.409 57 Y N 2.148 122.450 120.300 0.004 0.000 2.804 57 Y HA 0.140 4.688 4.550 -0.004 0.000 0.338 57 Y C 1.522 177.425 175.900 0.005 0.000 1.252 57 Y CA 0.191 58.294 58.100 0.006 0.000 1.576 57 Y CB 0.200 38.664 38.460 0.007 0.000 1.223 57 Y HN 0.401 nan 8.280 nan 0.000 0.536 58 L N 1.761 123.072 121.223 0.146 0.000 2.713 58 L HA 0.470 4.806 4.340 -0.008 0.000 0.223 58 L C 1.008 177.924 176.870 0.078 0.000 1.040 58 L CA 0.353 55.244 54.840 0.085 0.000 0.894 58 L CB 0.261 42.347 42.059 0.046 0.000 1.361 58 L HN 0.848 nan 8.230 nan 0.000 0.490 59 G N 1.228 110.078 108.800 0.084 0.000 2.619 59 G HA2 -0.035 3.920 3.960 -0.008 0.000 0.686 59 G HA3 -0.035 3.920 3.960 -0.008 0.000 0.686 59 G C -1.371 173.563 174.900 0.055 0.000 1.256 59 G CA -0.954 44.187 45.100 0.069 0.000 0.826 59 G HN 0.023 nan 8.290 nan 0.000 0.619 60 R N 0.239 120.774 120.500 0.059 0.000 2.673 60 R HA 0.720 5.056 4.340 -0.008 0.000 0.281 60 R C -0.613 175.743 176.300 0.094 0.000 0.991 60 R CA -1.079 55.052 56.100 0.051 0.000 0.896 60 R CB 1.796 32.118 30.300 0.036 0.000 1.201 60 R HN 0.952 nan 8.270 nan 0.000 0.457 61 N N 1.318 120.073 118.700 0.092 0.000 3.111 61 N HA 0.138 4.874 4.740 -0.008 0.000 0.200 61 N C -1.947 173.619 175.510 0.093 0.000 1.464 61 N CA -0.090 53.115 53.050 0.258 0.000 0.758 61 N CB 0.601 39.227 38.487 0.231 0.000 1.548 61 N HN 0.466 nan 8.380 nan 0.000 0.595 62 D N 1.041 121.174 120.400 -0.445 0.000 2.596 62 D HA 0.438 5.074 4.640 -0.008 0.000 0.234 62 D C -2.900 172.531 176.300 -1.449 0.000 1.181 62 D CA -1.121 52.470 54.000 -0.681 0.000 0.856 62 D CB 2.572 43.183 40.800 -0.316 0.000 1.498 62 D HN 0.183 nan 8.370 nan 0.000 0.446 63 P HA 0.328 nan 4.420 nan 0.000 0.272 63 P C -1.202 175.857 177.300 -0.403 0.000 1.223 63 P CA -0.178 62.577 63.100 -0.574 0.000 0.784 63 P CB 1.052 32.653 31.700 -0.165 0.000 0.923 64 A N 1.871 124.528 122.820 -0.272 0.000 2.485 64 A HA 0.785 5.100 4.320 -0.008 0.000 0.292 64 A C -0.687 176.816 177.584 -0.135 0.000 1.147 64 A CA -0.468 51.463 52.037 -0.177 0.000 0.750 64 A CB 1.179 20.085 19.000 -0.157 0.000 1.331 64 A HN 0.440 nan 8.150 nan 0.000 0.419 65 T N 0.480 114.967 114.554 -0.111 0.000 2.841 65 T HA 0.577 4.923 4.350 -0.008 0.000 0.283 65 T C -0.703 173.857 174.700 -0.234 0.000 1.000 65 T CA -0.324 61.662 62.100 -0.190 0.000 0.977 65 T CB 1.429 70.192 68.868 -0.177 0.000 0.979 65 T HN 0.562 nan 8.240 nan 0.000 0.446 66 V N 3.116 122.811 119.914 -0.364 0.000 2.547 66 V HA 0.573 4.689 4.120 -0.008 0.000 0.299 66 V C -1.220 174.633 176.094 -0.401 0.000 1.040 66 V CA -0.798 61.338 62.300 -0.275 0.000 0.913 66 V CB 1.036 32.638 31.823 -0.369 0.000 0.992 66 V HN 0.813 nan 8.190 nan 0.000 0.449 67 Y N 1.455 121.842 120.300 0.145 0.000 2.462 67 Y HA 0.797 5.345 4.550 -0.004 0.000 0.346 67 Y C 0.727 176.818 175.900 0.317 0.000 0.976 67 Y CA 0.491 58.704 58.100 0.190 0.000 1.044 67 Y CB 2.224 40.752 38.460 0.113 0.000 1.230 67 Y HN 1.031 nan 8.280 nan 0.000 0.455 68 G N 1.209 110.276 108.800 0.444 0.000 2.445 68 G HA2 0.197 4.152 3.960 -0.008 0.000 0.212 68 G HA3 0.197 4.152 3.960 -0.008 0.000 0.212 68 G C -0.702 174.399 174.900 0.334 0.000 1.217 68 G CA -0.416 44.929 45.100 0.409 0.000 1.002 68 G HN 1.310 nan 8.290 nan 0.000 0.574 69 S N -0.959 114.890 115.700 0.250 0.000 2.671 69 S HA 0.819 5.284 4.470 -0.008 0.000 0.277 69 S C -3.433 171.137 174.600 -0.051 0.000 1.165 69 S CA -0.906 57.182 58.200 -0.186 0.000 0.822 69 S CB 2.038 65.130 63.200 -0.179 0.000 1.150 69 S HN 0.656 nan 8.310 nan 0.000 0.479 70 P HA 0.223 nan 4.420 nan 0.000 0.260 70 P C 1.104 178.572 177.300 0.279 0.000 1.172 70 P CA 2.139 65.300 63.100 0.102 0.000 0.760 70 P CB -0.103 31.530 31.700 -0.112 0.000 0.773 71 G N 3.106 112.222 108.800 0.526 0.000 2.245 71 G HA2 -0.309 3.646 3.960 -0.008 0.000 0.264 71 G HA3 -0.309 3.646 3.960 -0.008 0.000 0.264 71 G C 0.130 175.043 174.900 0.021 0.000 0.985 71 G CA 0.176 45.450 45.100 0.289 0.000 0.625 71 G HN 0.579 nan 8.290 nan 0.000 0.536 72 K N 0.017 120.509 120.400 0.153 0.000 3.029 72 K HA 0.499 4.815 4.320 -0.008 0.000 0.169 72 K C -0.674 176.197 176.600 0.453 0.000 1.090 72 K CA -0.573 55.790 56.287 0.127 0.000 0.883 72 K CB 0.712 33.211 32.500 -0.001 0.000 1.080 72 K HN 0.573 nan 8.250 nan 0.000 0.613 73 Y N -2.715 117.888 120.300 0.506 0.000 2.634 73 Y HA 0.766 5.312 4.550 -0.007 0.000 0.340 73 Y C -0.844 175.141 175.900 0.142 0.000 1.058 73 Y CA -1.578 56.773 58.100 0.418 0.000 1.081 73 Y CB 1.131 39.871 38.460 0.467 0.000 1.295 73 Y HN -0.167 nan 8.280 nan 0.000 0.487 74 V N 2.290 122.395 119.914 0.319 0.000 2.638 74 V HA 0.568 4.684 4.120 -0.008 0.000 0.306 74 V C -0.880 175.357 176.094 0.238 0.000 1.052 74 V CA -0.873 61.453 62.300 0.043 0.000 0.885 74 V CB 1.658 33.381 31.823 -0.166 0.000 0.999 74 V HN 0.745 nan 8.190 nan 0.000 0.424 75 V N 5.205 125.218 119.914 0.165 0.000 2.435 75 V HA 0.612 4.727 4.120 -0.008 0.000 0.290 75 V C -0.313 175.830 176.094 0.080 0.000 1.030 75 V CA -0.571 61.803 62.300 0.123 0.000 0.881 75 V CB 1.911 33.794 31.823 0.101 0.000 0.983 75 V HN 0.606 nan 8.190 nan 0.000 0.445 76 V N 3.754 123.726 119.914 0.096 0.000 2.540 76 V HA 0.405 4.521 4.120 -0.008 0.000 0.302 76 V C 0.089 176.186 176.094 0.004 0.000 1.035 76 V CA -0.898 61.441 62.300 0.066 0.000 0.873 76 V CB 1.985 33.898 31.823 0.150 0.000 0.992 76 V HN 0.894 nan 8.190 nan 0.000 0.428 77 N N 3.098 121.778 118.700 -0.033 0.000 2.452 77 N HA 0.013 4.749 4.740 -0.008 0.000 0.266 77 N C 0.590 176.060 175.510 -0.066 0.000 1.209 77 N CA 0.078 53.080 53.050 -0.081 0.000 0.929 77 N CB 1.431 39.872 38.487 -0.078 0.000 1.063 77 N HN 0.626 nan 8.380 nan 0.000 0.472 78 D N 3.011 123.354 120.400 -0.094 0.000 2.144 78 D HA -0.145 4.490 4.640 -0.008 0.000 0.199 78 D C 1.643 177.910 176.300 -0.054 0.000 0.984 78 D CA 1.114 55.075 54.000 -0.065 0.000 0.834 78 D CB 0.186 40.936 40.800 -0.083 0.000 0.955 78 D HN 0.632 nan 8.370 nan 0.000 0.465 79 R N 0.024 120.482 120.500 -0.071 0.000 2.062 79 R HA -0.064 4.272 4.340 -0.008 0.000 0.226 79 R C 2.043 178.320 176.300 -0.038 0.000 1.125 79 R CA 1.729 57.798 56.100 -0.051 0.000 0.966 79 R CB -0.063 30.203 30.300 -0.057 0.000 0.861 79 R HN 0.267 nan 8.270 nan 0.000 0.433 80 T N -3.854 110.675 114.554 -0.042 0.000 3.051 80 T HA 0.189 4.535 4.350 -0.008 0.000 0.255 80 T C 1.382 176.065 174.700 -0.029 0.000 1.085 80 T CA 0.611 62.692 62.100 -0.032 0.000 1.109 80 T CB 0.493 69.342 68.868 -0.032 0.000 0.921 80 T HN 0.430 nan 8.240 nan 0.000 0.488 81 G N 2.258 111.041 108.800 -0.029 0.000 2.162 81 G HA2 -0.267 3.689 3.960 -0.008 0.000 0.260 81 G HA3 -0.267 3.689 3.960 -0.008 0.000 0.260 81 G C -0.165 174.717 174.900 -0.030 0.000 0.976 81 G CA 0.329 45.415 45.100 -0.023 0.000 0.655 81 G HN 1.034 nan 8.290 nan 0.000 0.533 82 E N 0.170 120.351 120.200 -0.032 0.000 2.277 82 E HA 0.586 4.931 4.350 -0.008 0.000 0.274 82 E C 0.054 176.632 176.600 -0.036 0.000 1.022 82 E CA -1.009 55.369 56.400 -0.036 0.000 0.853 82 E CB 2.132 31.812 29.700 -0.032 0.000 1.086 82 E HN 0.135 nan 8.360 nan 0.000 0.397 83 V N 3.347 123.231 119.914 -0.050 0.000 2.485 83 V HA -0.036 4.079 4.120 -0.008 0.000 0.287 83 V C 1.408 177.478 176.094 -0.039 0.000 1.022 83 V CA 0.824 63.090 62.300 -0.057 0.000 1.067 83 V CB 0.650 32.409 31.823 -0.105 0.000 0.967 83 V HN 0.998 nan 8.190 nan 0.000 0.479 84 T N 1.528 116.072 114.554 -0.017 0.000 3.040 84 T HA 0.233 4.578 4.350 -0.008 0.000 0.252 84 T C 0.486 175.202 174.700 0.025 0.000 1.064 84 T CA 0.140 62.243 62.100 0.004 0.000 1.110 84 T CB 0.321 69.194 68.868 0.009 0.000 0.921 84 T HN 0.621 nan 8.240 nan 0.000 0.480 85 Q N 0.485 120.300 119.800 0.025 0.000 2.391 85 Q HA 0.621 4.956 4.340 -0.008 0.000 0.279 85 Q C -1.672 174.295 176.000 -0.054 0.000 1.028 85 Q CA -0.928 54.905 55.803 0.050 0.000 0.836 85 Q CB 3.074 31.927 28.738 0.192 0.000 1.414 85 Q HN 0.591 nan 8.270 nan 0.000 0.397 86 I N -1.424 119.046 120.570 -0.167 0.000 2.534 86 I HA 0.577 4.742 4.170 -0.008 0.000 0.288 86 I C 0.010 175.871 176.117 -0.427 0.000 1.077 86 I CA -0.788 60.244 61.300 -0.447 0.000 1.051 86 I CB 2.058 39.597 38.000 -0.769 0.000 1.234 86 I HN 0.606 nan 8.210 nan 0.000 0.425 87 S N 2.755 118.077 115.700 -0.630 0.000 2.584 87 S HA 0.125 4.590 4.470 -0.008 0.000 0.270 87 S C -0.054 174.009 174.600 -0.896 0.000 1.346 87 S CA -0.400 57.084 58.200 -1.195 0.000 1.018 87 S CB 1.091 63.420 63.200 -1.451 0.000 0.899 87 S HN 0.769 nan 8.310 nan 0.000 0.542 88 D N 0.494 119.946 120.400 -1.580 0.000 2.441 88 D HA 0.216 4.851 4.640 -0.008 0.000 0.221 88 D C 0.584 176.627 176.300 -0.428 0.000 1.156 88 D CA -0.306 53.298 54.000 -0.660 0.000 0.896 88 D CB 0.410 40.984 40.800 -0.375 0.000 1.028 88 D HN 0.579 nan 8.370 nan 0.000 0.509 89 K N 0.962 121.159 120.400 -0.339 0.000 2.442 89 K HA -0.060 4.255 4.320 -0.008 0.000 0.198 89 K C 1.475 177.958 176.600 -0.194 0.000 1.042 89 K CA 0.933 57.032 56.287 -0.314 0.000 0.958 89 K CB 0.179 32.370 32.500 -0.514 0.000 0.766 89 K HN 0.414 nan 8.250 nan 0.000 0.474 90 T N -1.885 112.584 114.554 -0.143 0.000 3.122 90 T HA 0.004 4.350 4.350 -0.008 0.000 0.250 90 T C 0.060 174.754 174.700 -0.011 0.000 1.067 90 T CA -0.295 61.760 62.100 -0.075 0.000 0.966 90 T CB 0.070 68.902 68.868 -0.060 0.000 1.002 90 T HN -0.123 nan 8.240 nan 0.000 0.542 91 D N 2.581 122.994 120.400 0.022 0.000 2.460 91 D HA 0.307 4.942 4.640 -0.008 0.000 0.232 91 D C -1.363 175.020 176.300 0.137 0.000 1.079 91 D CA -2.615 51.454 54.000 0.115 0.000 0.864 91 D CB 1.959 42.904 40.800 0.242 0.000 1.048 91 D HN 0.008 nan 8.370 nan 0.000 0.523 92 P HA 0.021 nan 4.420 nan 0.000 0.228 92 P C 0.878 178.247 177.300 0.116 0.000 1.151 92 P CA 0.416 63.568 63.100 0.086 0.000 0.770 92 P CB 0.379 32.109 31.700 0.051 0.000 0.786 93 G N -1.384 107.498 108.800 0.138 0.000 3.605 93 G HA2 -0.010 3.946 3.960 -0.008 0.000 0.277 93 G HA3 -0.010 3.946 3.960 -0.008 0.000 0.277 93 G C -0.121 174.875 174.900 0.160 0.000 1.093 93 G CA -0.458 44.714 45.100 0.120 0.000 0.821 93 G HN 0.220 nan 8.290 nan 0.000 0.532 94 W N 1.599 122.929 121.300 0.051 0.000 2.257 94 W HA 0.283 4.940 4.660 -0.005 0.000 0.337 94 W C -1.133 175.447 176.519 0.101 0.000 1.321 94 W CA 0.087 57.475 57.345 0.071 0.000 1.267 94 W CB 0.985 30.485 29.460 0.068 0.000 1.187 94 W HN -0.204 nan 8.180 nan 0.000 0.565 95 V N 7.466 126.985 119.914 -0.659 0.000 2.333 95 V HA -0.004 4.112 4.120 -0.008 0.000 0.274 95 V C 0.094 175.931 176.094 -0.429 0.000 1.028 95 V CA -0.539 61.525 62.300 -0.392 0.000 0.851 95 V CB 0.911 32.539 31.823 -0.325 0.000 1.000 95 V HN 0.376 nan 8.190 nan 0.000 0.456 96 D N 3.057 123.508 120.400 0.085 0.000 2.443 96 D HA 0.015 4.650 4.640 -0.008 0.000 0.239 96 D C 0.286 176.684 176.300 0.163 0.000 1.136 96 D CA 0.096 54.330 54.000 0.390 0.000 0.879 96 D CB 0.542 41.625 40.800 0.471 0.000 1.195 96 D HN 0.530 nan 8.370 nan 0.000 0.443 97 D N 0.457 120.984 120.400 0.211 0.000 2.520 97 D HA -0.100 4.535 4.640 -0.008 0.000 0.243 97 D C 1.045 177.336 176.300 -0.015 0.000 1.160 97 D CA 0.173 54.213 54.000 0.067 0.000 0.877 97 D CB 0.619 41.458 40.800 0.065 0.000 1.150 97 D HN 0.279 nan 8.370 nan 0.000 0.494 98 S N 4.067 119.756 115.700 -0.018 0.000 2.469 98 S HA -0.143 4.323 4.470 -0.008 0.000 0.238 98 S C 1.548 176.113 174.600 -0.058 0.000 0.998 98 S CA 0.553 58.736 58.200 -0.028 0.000 0.957 98 S CB 0.002 63.188 63.200 -0.023 0.000 0.764 98 S HN 0.543 nan 8.310 nan 0.000 0.514 99 R N 0.265 120.724 120.500 -0.068 0.000 2.299 99 R HA 0.343 4.679 4.340 -0.008 0.000 0.197 99 R C 0.128 176.336 176.300 -0.154 0.000 0.971 99 R CA 0.131 56.183 56.100 -0.080 0.000 1.030 99 R CB -0.275 30.007 30.300 -0.031 0.000 0.932 99 R HN 0.457 nan 8.270 nan 0.000 0.477 100 I N 1.804 122.222 120.570 -0.254 0.000 2.556 100 I HA -0.054 4.111 4.170 -0.008 0.000 0.284 100 I C 0.236 176.055 176.117 -0.497 0.000 1.114 100 I CA 0.601 61.608 61.300 -0.489 0.000 1.418 100 I CB 0.703 38.219 38.000 -0.807 0.000 1.394 100 I HN 0.032 nan 8.210 nan 0.000 0.552 101 Q N 5.423 124.921 119.800 -0.503 0.000 2.333 101 Q HA 0.312 4.647 4.340 -0.008 0.000 0.268 101 Q C -1.594 174.166 176.000 -0.401 0.000 1.007 101 Q CA -0.652 54.952 55.803 -0.331 0.000 0.810 101 Q CB 1.900 30.538 28.738 -0.166 0.000 1.264 101 Q HN 0.473 nan 8.270 nan 0.000 0.452 102 W N 1.109 122.385 121.300 -0.041 0.000 2.376 102 W HA 0.511 5.165 4.660 -0.009 0.000 0.322 102 W C 0.938 177.439 176.519 -0.029 0.000 1.160 102 W CA -0.558 56.765 57.345 -0.037 0.000 1.218 102 W CB 0.897 30.345 29.460 -0.020 0.000 1.205 102 W HN 0.694 nan 8.180 nan 0.000 0.559 103 G N 1.636 110.574 108.800 0.230 0.000 2.588 103 G HA2 -0.005 3.950 3.960 -0.008 0.000 0.278 103 G HA3 -0.005 3.950 3.960 -0.008 0.000 0.278 103 G C -0.221 174.750 174.900 0.118 0.000 1.307 103 G CA -0.794 44.379 45.100 0.121 0.000 1.016 103 G HN 0.542 nan 8.290 nan 0.000 0.503 104 N N 0.169 118.912 118.700 0.072 0.000 2.454 104 N HA -0.002 4.734 4.740 -0.008 0.000 0.260 104 N C 0.463 176.002 175.510 0.049 0.000 1.218 104 N CA 0.372 53.455 53.050 0.054 0.000 0.904 104 N CB 0.473 38.982 38.487 0.037 0.000 1.065 104 N HN 0.347 nan 8.380 nan 0.000 0.462 105 K N 0.000 120.420 120.400 0.034 0.000 2.780 105 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 105 K CA 0.000 56.297 56.287 0.016 0.000 0.838 105 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 105 K HN 0.000 nan 8.250 nan 0.000 0.543